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<div class="moz-cite-prefix">On 05/24/2013 08:30 AM, Banafshe Noori
wrote:<br>
</div>
<blockquote
cite="mid:1369377018.98975.YahooMailNeo@web28801.mail.ir2.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:Arabic
Transparent, Arial;font-size:12pt">
<div dir="ltr">Dear all</div>
<div dir="ltr"><br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
Arabic Transparent,Arial; background-color: transparent;
font-style: normal;" dir="ltr">I am going to constructed a
cell of (8 ,0 ) nanotubes with 48 carbon atom or 80 atom.</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
Arabic Transparent,Arial; background-color: transparent;
font-style: normal;" dir="ltr"><br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
Arabic Transparent,Arial; background-color: transparent;
font-style: normal;" dir="ltr">but i dont know ,how much
determine value of cell dm(1)? <br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
Arabic Transparent,Arial; background-color: transparent;
font-style: normal;" dir="ltr">cell dm(1) =?</div>
</div>
<br>
</blockquote>
celldm(1) is arbitrary if you specify the cell by hand via
CELL_PARAMETERS. In fact in the most recent versions of the code it
is recommended to not set it if ibrav=0, but to specify the cell as
Angstrom or Bohr with the corresponding keyword:<br>
CELL_PARAMETERS angstrom<br>
... cell in angstrom ...<br>
<br>
or<br>
CELL_PARAMETERS bohr<br>
... cell in bohr ...<br>
<br>
On the other hand, if ibrav is different from 0, you have to check
the corresponding cell definition in PW/Doc/INPUT_PW.txt and set
celldm(1) accordingly (in bohr).<br>
<br>
best regards<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
</pre>
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